ChemSpider 2D Image | N-[1-(2,6-Dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]isonicotinamide | C18H16Cl2N4O

N-[1-(2,6-Dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]isonicotinamide

  • Molecular FormulaC18H16Cl2N4O
  • Average mass375.252 Da
  • Monoisotopic mass374.070129 Da
  • ChemSpider ID3321831

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Pyridinecarboxamide, N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl]- [ACD/Index Name]
N-[1-(2,6-Dichlorbenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]isonicotinamid [German] [ACD/IUPAC Name]
N-[1-(2,6-Dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]isonicotinamide [ACD/IUPAC Name]
N-[1-(2,6-Dichlorobenzyl)-3,5-diméthyl-1H-pyrazol-4-yl]isonicotinamide [French] [ACD/IUPAC Name]
515149-80-1 [RN]
AC1N37HK
ACIHXZKIEGJYDS-UHFFFAOYSA-N
AGN-PC-0L5GYB
AK-968/40709784
AKOS003763642
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 469.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 238.0±28.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 100.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 403.32
    ACD/KOC (pH 5.5): 2547.99
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 405.02
    ACD/KOC (pH 7.4): 2558.74
    Polar Surface Area: 60 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 275.9±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.092
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9185 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.315E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3690
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2140
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3142
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  7.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7188 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.111E+004
      Log Koc:  4.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.546 (BCF = 351.6)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.001E+011  hours   (3.751E+010 days)
    Half-Life from Model Lake :  9.82E+012  hours   (4.092E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.59e-007       6.63         1000       
   Water     3.84            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  2.92            3.89e+004    0          
     Persistence Time: 8.3e+003 hr

    Click to predict properties on the Chemicalize site


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